2-[carboxymethyl-[4-(4-fluorophenoxy)phenyl]sulfonylamino]acetic acid

C16H14FNO7S — CID 66916729

IUPAC2-[carboxymethyl-[4-(4-fluorophenoxy)phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CN(CC(=O)O)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C16H14FNO7S/c17-11-1-3-12(4-2-11)25-13-5-7-14(8-6-13)26(23,24)18(9-15(19)20)10-16(21)22/h1-8H,9-10H2,(H,19,20)(H,21,22)
InChIKeyIPVYSZFNZIJKNI-UHFFFAOYSA-N
MW383.35 g/mol
LogP1.78
Rot. Bonds8

About 2-[carboxymethyl-[4-(4-fluorophenoxy)phenyl]sulfonylamino]acetic acid

2-[carboxymethyl-[4-(4-fluorophenoxy)phenyl]sulfonylamino]acetic acid (PubChem CID 66916729) has the molecular formula C16H14FNO7S and a molecular weight of 383.35 g/mol. Its IUPAC name is 2-[carboxymethyl-[4-(4-fluorophenoxy)phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[4-(4-fluorophenoxy)phenyl]sulfonylamino]acetic acid
PubChem CID66916729
Molecular FormulaC16H14FNO7S
Molecular Weight383.35 g/mol
Exact Mass383.05
IUPAC Name2-[carboxymethyl-[4-(4-fluorophenoxy)phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CN(CC(=O)O)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C16H14FNO7S/c17-11-1-3-12(4-2-11)25-13-5-7-14(8-6-13)26(23,24)18(9-15(19)20)10-16(21)22/h1-8H,9-10H2,(H,19,20)(H,21,22)
InChIKeyIPVYSZFNZIJKNI-UHFFFAOYSA-N
XLogP1.78
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[4-(4-fluorophenoxy)phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[4-(4-fluorophenoxy)phenyl]sulfonylamino]acetic acid (CID 66916729) is 2-[carboxymethyl-[4-(4-fluorophenoxy)phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[4-(4-fluorophenoxy)phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[4-(4-fluorophenoxy)phenyl]sulfonylamino]acetic acid is O=C(O)CN(CC(=O)O)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[carboxymethyl-[4-(4-fluorophenoxy)phenyl]sulfonylamino]acetic acid?
The InChIKey is IPVYSZFNZIJKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO7S/c17-11-1-3-12(4-2-11)25-13-5-7-14(8-6-13)26(23,24)18(9-15(19)20)10-16(21)22/h1-8H,9-10H2,(H,19,20)(H,21,22).
What are the key properties of 2-[carboxymethyl-[4-(4-fluorophenoxy)phenyl]sulfonylamino]acetic acid?
2-[carboxymethyl-[4-(4-fluorophenoxy)phenyl]sulfonylamino]acetic acid has a molecular weight of 383.35 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[4-(4-fluorophenoxy)phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 66916729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).